CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D6H	¹A_1G

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-919.110025
Energy at 298.15K
HF Energy	-915.946231
Nuclear repulsion energy	1833.055950

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3220	3033	0.00
2	A_1g	1654	1559	0.00
3	A_1g	1441	1357	0.00
4	A_1g	1276	1202	0.00
5	A_1g	1065	1004	0.00
6	A_1g	490	462	0.00
7	A_1u	809	762	0.00
8	A_1u	403	379	0.00
9	A_2g	3200	3015	0.00
10	A_2g	1609	1516	0.00
11	A_2g	1269	1196	0.00
12	A_2g	908	855	0.00
13	A_2g	620	584	0.00
14	A_2u	784	738	197.93
15	A_2u	441	415	5.53
16	A_2u	125	118	5.47
17	B_1g	737	694	0.00
18	B_1g	158	149	0.00
19	B_1u	3202	3017	0.00
20	B_1u	1600	1508	0.00
21	B_1u	1468	1383	0.00
22	B_1u	1175	1107	0.00
23	B_1u	689	649	0.00
24	B_1u	553	521	0.00
25	B_2g	846	797	0.00
26	B_2g	242	228	0.00
27	B_2g	188	177	0.00
28	B_2g	1785i	1682i	0.00
29	B_2u	3217	3031	0.00
30	B_2u	1572	1481	0.00
31	B_2u	1484	1398	0.00
32	B_2u	1280	1206	0.00
33	B_2u	1197	1128	0.00
34	B_2u	478	451	0.00
35	E_1g	829	781	0.00
35	E_1g	829	781	0.00
36	E_1g	770	725	0.00
36	E_1g	770	725	0.00
37	E_1g	392	370	0.00
37	E_1g	392	370	0.00
38	E_1g	287	270	0.00
38	E_1g	287	270	0.00
39	E_1g	62	58	0.00
39	E_1g	62	58	0.00
40	E_1u	3218	3032	87.65
40	E_1u	3218	3032	87.65
41	E_1u	3200	3015	4.04
41	E_1u	3200	3015	4.04
42	E_1u	1679	1582	14.40
42	E_1u	1679	1582	14.40
43	E_1u	1563	1472	0.80
43	E_1u	1563	1472	0.80
44	E_1u	1489	1403	0.91
44	E_1u	1489	1403	0.91
45	E_1u	1354	1276	31.07
45	E_1u	1354	1276	31.07
46	E_1u	1264	1191	0.08
46	E_1u	1264	1191	0.08
47	E_1u	1178	1110	6.00
47	E_1u	1178	1110	6.00
48	E_1u	827	780	0.05
48	E_1u	827	780	0.05
49	E_1u	779	734	6.26
49	E_1u	779	734	6.26
50	E_1u	383	361	2.88
50	E_1u	383	361	2.88
51	E_2g	3217	3031	0.00
51	E_2g	3217	3031	0.00
52	E_2g	3201	3016	0.00
52	E_2g	3201	3016	0.00
53	E_2g	1685	1587	0.00
53	E_2g	1685	1587	0.00
54	E_2g	1529	1440	0.00
54	E_2g	1529	1440	0.00
55	E_2g	1510	1422	0.00
55	E_2g	1510	1422	0.00
56	E_2g	1455	1370	0.00
56	E_2g	1455	1370	0.00
57	E_2g	1286	1212	0.00
57	E_2g	1286	1212	0.00
58	E_2g	1206	1136	0.00
58	E_2g	1206	1136	0.00
59	E_2g	1015	956	0.00
59	E_2g	1015	956	0.00
60	E_2g	694	654	0.00
60	E_2g	694	654	0.00
61	E_2g	489	461	0.00
61	E_2g	489	461	0.00
62	E_2g	370	349	0.00
62	E_2g	370	349	0.00
63	E_2u	847	798	0.00
63	E_2u	847	798	0.00
64	E_2u	750	706	0.00
64	E_2u	750	706	0.00
65	E_2u	421	396	0.00
65	E_2u	421	396	0.00
66	E_2u	281	265	0.00
66	E_2u	281	265	0.00
67	E_2u	85	80	0.00
67	E_2u	85	80	0.00
68	E_2u	897i	845i	0.00
68	E_2u	897i	845i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 57221.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 53914.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G*

A	B	C
0.01116	0.01116	0.00558

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.423
C2	1.232	0.711
C3	1.232	-0.711
C4	0.000	-1.423
C5	-1.232	-0.711
C6	-1.232	0.711
C7	0.000	2.844
C8	2.463	1.422
C9	2.463	-1.422
C10	0.000	-2.844
C11	-2.463	-1.422
C12	-2.463	1.422
C13	1.244	3.529
C14	2.434	2.841
C15	3.678	0.688
C16	3.678	-0.688
C17	2.434	-2.841
C18	1.244	-3.529
C19	-1.244	-3.529
C20	-2.434	-2.841
C21	-3.678	-0.688
C22	-3.678	0.688
C23	-2.434	2.841
C24	-1.244	3.529
H25	1.243	4.618
H26	3.378	3.386
H27	4.621	1.233
H28	4.621	-1.233
H29	3.378	-3.386
H30	1.243	-4.618
H31	-1.243	-4.618
H32	-3.378	-3.386
H33	-4.621	-1.233
H34	-4.621	1.233
H35	-3.378	3.386
H36	-1.243	4.618

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	C17	C18	C19	C20	C21	C22	C23	C24	H25	H26	H27	H28	H29	H30	H31	H32	H33	H34	H35	H36
C1		1.4225	2.4638	2.8450	2.4638	1.4225	1.4220	2.4634	3.7631	4.2670	3.7631	2.4634	2.4461	2.8177	3.7506	4.2402	4.9099	5.1052	5.1052	4.9099	4.2402	3.7506	2.8177	2.4461	3.4289	3.9069	4.6248	5.3294	5.8760	6.1672	6.1672	5.8760	5.3294	4.6248	3.9069	3.4289
C2	1.4225		1.4225	2.4638	2.8450	2.4638	2.4634	1.4220	2.4634	3.7631	4.2670	3.7631	2.8177	2.4461	2.4461	2.8177	3.7506	4.2402	4.9099	5.1052	5.1052	4.9099	4.2402	3.7506	3.9069	3.4289	3.4289	3.9069	4.6248	5.3294	5.8760	6.1672	6.1672	5.8760	5.3294	4.6248
C3	2.4638	1.4225		1.4225	2.4638	2.8450	3.7631	2.4634	1.4220	2.4634	3.7631	4.2670	4.2402	3.7506	2.8177	2.4461	2.4461	2.8177	3.7506	4.2402	4.9099	5.1052	5.1052	4.9099	5.3294	4.6248	3.9069	3.4289	3.4289	3.9069	4.6248	5.3294	5.8760	6.1672	6.1672	5.8760
C4	2.8450	2.4638	1.4225		1.4225	2.4638	4.2670	3.7631	2.4634	1.4220	2.4634	3.7631	5.1052	4.9099	4.2402	3.7506	2.8177	2.4461	2.4461	2.8177	3.7506	4.2402	4.9099	5.1052	6.1672	5.8760	5.3294	4.6248	3.9069	3.4289	3.4289	3.9069	4.6248	5.3294	5.8760	6.1672
C5	2.4638	2.8450	2.4638	1.4225		1.4225	3.7631	4.2670	3.7631	2.4634	1.4220	2.4634	4.9099	5.1052	5.1052	4.9099	4.2402	3.7506	2.8177	2.4461	2.4461	2.8177	3.7506	4.2402	5.8760	6.1672	6.1672	5.8760	5.3294	4.6248	3.9069	3.4289	3.4289	3.9069	4.6248	5.3294
C6	1.4225	2.4638	2.8450	2.4638	1.4225		2.4634	3.7631	4.2670	3.7631	2.4634	1.4220	3.7506	4.2402	4.9099	5.1052	5.1052	4.9099	4.2402	3.7506	2.8177	2.4461	2.4461	2.8177	4.6248	5.3294	5.8760	6.1672	6.1672	5.8760	5.3294	4.6248	3.9069	3.4289	3.4289	3.9069
C7	1.4220	2.4634	3.7631	4.2670	3.7631	2.4634		2.8445	4.9268	5.6890	4.9268	2.8445	1.4195	2.4344	4.2637	5.0992	6.1851	6.4936	6.4936	6.1851	5.0992	4.2637	2.4344	1.4195	2.1658	3.4210	4.8940	6.1624	7.0868	7.5654	7.5654	7.0868	6.1624	4.8940	3.4210	2.1658
C8	2.4634	1.4220	2.4634	3.7631	4.2670	3.7631	2.8445		2.8445	4.9268	5.6890	4.9268	2.4344	1.4195	1.4195	2.4344	4.2637	5.0992	6.1851	6.4936	6.4936	6.1851	5.0992	4.2637	3.4210	2.1658	2.1658	3.4210	4.8940	6.1624	7.0868	7.5654	7.5654	7.0868	6.1624	4.8940
C9	3.7631	2.4634	1.4220	2.4634	3.7631	4.2670	4.9268	2.8445		2.8445	4.9268	5.6890	5.0992	4.2637	2.4344	1.4195	1.4195	2.4344	4.2637	5.0992	6.1851	6.4936	6.4936	6.1851	6.1624	4.8940	3.4210	2.1658	2.1658	3.4210	4.8940	6.1624	7.0868	7.5654	7.5654	7.0868
C10	4.2670	3.7631	2.4634	1.4220	2.4634	3.7631	5.6890	4.9268	2.8445		2.8445	4.9268	6.4936	6.1851	5.0992	4.2637	2.4344	1.4195	1.4195	2.4344	4.2637	5.0992	6.1851	6.4936	7.5654	7.0868	6.1624	4.8940	3.4210	2.1658	2.1658	3.4210	4.8940	6.1624	7.0868	7.5654
C11	3.7631	4.2670	3.7631	2.4634	1.4220	2.4634	4.9268	5.6890	4.9268	2.8445		2.8445	6.1851	6.4936	6.4936	6.1851	5.0992	4.2637	2.4344	1.4195	1.4195	2.4344	4.2637	5.0992	7.0868	7.5654	7.5654	7.0868	6.1624	4.8940	3.4210	2.1658	2.1658	3.4210	4.8940	6.1624
C12	2.4634	3.7631	4.2670	3.7631	2.4634	1.4220	2.8445	4.9268	5.6890	4.9268	2.8445		4.2637	5.0992	6.1851	6.4936	6.4936	6.1851	5.0992	4.2637	2.4344	1.4195	1.4195	2.4344	4.8940	6.1624	7.0868	7.5654	7.5654	7.0868	6.1624	4.8940	3.4210	2.1658	2.1658	3.4210
C13	2.4461	2.8177	4.2402	5.1052	4.9099	3.7506	1.4195	2.4344	5.0992	6.4936	6.1851	4.2637		1.3750	3.7416	4.8687	6.4807	7.0578	7.4832	7.3558	6.4807	5.6828	3.7416	2.4871	1.0892	2.1392	4.0841	5.8377	7.2364	8.1471	8.5181	8.3167	7.5541	6.2980	4.6237	2.7146
C14	2.8177	2.4461	3.7506	4.9099	5.1052	4.2402	2.4344	1.4195	4.2637	6.1851	6.4936	5.0992	1.3750		2.4871	3.7416	5.6828	6.4807	7.3558	7.4832	7.0578	6.4807	4.8687	3.7416	2.1392	1.0892	2.7146	4.6237	6.2980	7.5541	8.3167	8.5181	8.1471	7.2364	5.8377	4.0841
C15	3.7506	2.4461	2.8177	4.2402	5.1052	4.9099	4.2637	1.4195	2.4344	5.0992	6.4936	6.1851	3.7416	2.4871		1.3750	3.7416	4.8687	6.4807	7.0578	7.4832	7.3558	6.4807	5.6828	4.6237	2.7146	1.0892	2.1392	4.0841	5.8377	7.2364	8.1471	8.5181	8.3167	7.5541	6.2980
C16	4.2402	2.8177	2.4461	3.7506	4.9099	5.1052	5.0992	2.4344	1.4195	4.2637	6.1851	6.4936	4.8687	3.7416	1.3750		2.4871	3.7416	5.6828	6.4807	7.3558	7.4832	7.0578	6.4807	5.8377	4.0841	2.1392	1.0892	2.7146	4.6237	6.2980	7.5541	8.3167	8.5181	8.1471	7.2364
C17	4.9099	3.7506	2.4461	2.8177	4.2402	5.1052	6.1851	4.2637	1.4195	2.4344	5.0992	6.4936	6.4807	5.6828	3.7416	2.4871		1.3750	3.7416	4.8687	6.4807	7.0578	7.4832	7.3558	7.5541	6.2980	4.6237	2.7146	1.0892	2.1392	4.0841	5.8377	7.2364	8.1471	8.5181	8.3167
C18	5.1052	4.2402	2.8177	2.4461	3.7506	4.9099	6.4936	5.0992	2.4344	1.4195	4.2637	6.1851	7.0578	6.4807	4.8687	3.7416	1.3750		2.4871	3.7416	5.6828	6.4807	7.3558	7.4832	8.1471	7.2364	5.8377	4.0841	2.1392	1.0892	2.7146	4.6237	6.2980	7.5541	8.3167	8.5181
C19	5.1052	4.9099	3.7506	2.4461	2.8177	4.2402	6.4936	6.1851	4.2637	1.4195	2.4344	5.0992	7.4832	7.3558	6.4807	5.6828	3.7416	2.4871		1.3750	3.7416	4.8687	6.4807	7.0578	8.5181	8.3167	7.5541	6.2980	4.6237	2.7146	1.0892	2.1392	4.0841	5.8377	7.2364	8.1471
C20	4.9099	5.1052	4.2402	2.8177	2.4461	3.7506	6.1851	6.4936	5.0992	2.4344	1.4195	4.2637	7.3558	7.4832	7.0578	6.4807	4.8687	3.7416	1.3750		2.4871	3.7416	5.6828	6.4807	8.3167	8.5181	8.1471	7.2364	5.8377	4.0841	2.1392	1.0892	2.7146	4.6237	6.2980	7.5541
C21	4.2402	5.1052	4.9099	3.7506	2.4461	2.8177	5.0992	6.4936	6.1851	4.2637	1.4195	2.4344	6.4807	7.0578	7.4832	7.3558	6.4807	5.6828	3.7416	2.4871		1.3750	3.7416	4.8687	7.2364	8.1471	8.5181	8.3167	7.5541	6.2980	4.6237	2.7146	1.0892	2.1392	4.0841	5.8377
C22	3.7506	4.9099	5.1052	4.2402	2.8177	2.4461	4.2637	6.1851	6.4936	5.0992	2.4344	1.4195	5.6828	6.4807	7.3558	7.4832	7.0578	6.4807	4.8687	3.7416	1.3750		2.4871	3.7416	6.2980	7.5541	8.3167	8.5181	8.1471	7.2364	5.8377	4.0841	2.1392	1.0892	2.7146	4.6237
C23	2.8177	4.2402	5.1052	4.9099	3.7506	2.4461	2.4344	5.0992	6.4936	6.1851	4.2637	1.4195	3.7416	4.8687	6.4807	7.0578	7.4832	7.3558	6.4807	5.6828	3.7416	2.4871		1.3750	4.0841	5.8377	7.2364	8.1471	8.5181	8.3167	7.5541	6.2980	4.6237	2.7146	1.0892	2.1392
C24	2.4461	3.7506	4.9099	5.1052	4.2402	2.8177	1.4195	4.2637	6.1851	6.4936	5.0992	2.4344	2.4871	3.7416	5.6828	6.4807	7.3558	7.4832	7.0578	6.4807	4.8687	3.7416	1.3750		2.7146	4.6237	6.2980	7.5541	8.3167	8.5181	8.1471	7.2364	5.8377	4.0841	2.1392	1.0892
H25	3.4289	3.9069	5.3294	6.1672	5.8760	4.6248	2.1658	3.4210	6.1624	7.5654	7.0868	4.8940	1.0892	2.1392	4.6237	5.8377	7.5541	8.1471	8.5181	8.3167	7.2364	6.2980	4.0841	2.7146		2.4652	4.7825	6.7559	8.2835	9.2363	9.5650	9.2418	8.2835	6.7710	4.7825	2.4859
H26	3.9069	3.4289	4.6248	5.8760	6.1672	5.3294	3.4210	2.1658	4.8940	7.0868	7.5654	6.1624	2.1392	1.0892	2.7146	4.0841	6.2980	7.2364	8.3167	8.5181	8.1471	7.5541	5.8377	4.6237	2.4652		2.4859	4.7825	6.7710	8.2835	9.2418	9.5650	9.2363	8.2835	6.7559	4.7825
H27	4.6248	3.4289	3.9069	5.3294	6.1672	5.8760	4.8940	2.1658	3.4210	6.1624	7.5654	7.0868	4.0841	2.7146	1.0892	2.1392	4.6237	5.8377	7.5541	8.1471	8.5181	8.3167	7.2364	6.2980	4.7825	2.4859		2.4652	4.7825	6.7559	8.2835	9.2363	9.5650	9.2418	8.2835	6.7710
H28	5.3294	3.9069	3.4289	4.6248	5.8760	6.1672	6.1624	3.4210	2.1658	4.8940	7.0868	7.5654	5.8377	4.6237	2.1392	1.0892	2.7146	4.0841	6.2980	7.2364	8.3167	8.5181	8.1471	7.5541	6.7559	4.7825	2.4652		2.4859	4.7825	6.7710	8.2835	9.2418	9.5650	9.2363	8.2835
H29	5.8760	4.6248	3.4289	3.9069	5.3294	6.1672	7.0868	4.8940	2.1658	3.4210	6.1624	7.5654	7.2364	6.2980	4.0841	2.7146	1.0892	2.1392	4.6237	5.8377	7.5541	8.1471	8.5181	8.3167	8.2835	6.7710	4.7825	2.4859		2.4652	4.7825	6.7559	8.2835	9.2363	9.5650	9.2418
H30	6.1672	5.3294	3.9069	3.4289	4.6248	5.8760	7.5654	6.1624	3.4210	2.1658	4.8940	7.0868	8.1471	7.5541	5.8377	4.6237	2.1392	1.0892	2.7146	4.0841	6.2980	7.2364	8.3167	8.5181	9.2363	8.2835	6.7559	4.7825	2.4652		2.4859	4.7825	6.7710	8.2835	9.2418	9.5650
H31	6.1672	5.8760	4.6248	3.4289	3.9069	5.3294	7.5654	7.0868	4.8940	2.1658	3.4210	6.1624	8.5181	8.3167	7.2364	6.2980	4.0841	2.7146	1.0892	2.1392	4.6237	5.8377	7.5541	8.1471	9.5650	9.2418	8.2835	6.7710	4.7825	2.4859		2.4652	4.7825	6.7559	8.2835	9.2363
H32	5.8760	6.1672	5.3294	3.9069	3.4289	4.6248	7.0868	7.5654	6.1624	3.4210	2.1658	4.8940	8.3167	8.5181	8.1471	7.5541	5.8377	4.6237	2.1392	1.0892	2.7146	4.0841	6.2980	7.2364	9.2418	9.5650	9.2363	8.2835	6.7559	4.7825	2.4652		2.4859	4.7825	6.7710	8.2835
H33	5.3294	6.1672	5.8760	4.6248	3.4289	3.9069	6.1624	7.5654	7.0868	4.8940	2.1658	3.4210	7.5541	8.1471	8.5181	8.3167	7.2364	6.2980	4.0841	2.7146	1.0892	2.1392	4.6237	5.8377	8.2835	9.2363	9.5650	9.2418	8.2835	6.7710	4.7825	2.4859		2.4652	4.7825	6.7559
H34	4.6248	5.8760	6.1672	5.3294	3.9069	3.4289	4.8940	7.0868	7.5654	6.1624	3.4210	2.1658	6.2980	7.2364	8.3167	8.5181	8.1471	7.5541	5.8377	4.6237	2.1392	1.0892	2.7146	4.0841	6.7710	8.2835	9.2418	9.5650	9.2363	8.2835	6.7559	4.7825	2.4652		2.4859	4.7825
H35	3.9069	5.3294	6.1672	5.8760	4.6248	3.4289	3.4210	6.1624	7.5654	7.0868	4.8940	2.1658	4.6237	5.8377	7.5541	8.1471	8.5181	8.3167	7.2364	6.2980	4.0841	2.7146	1.0892	2.1392	4.7825	6.7559	8.2835	9.2363	9.5650	9.2418	8.2835	6.7710	4.7825	2.4859		2.4652
H36	3.4289	4.6248	5.8760	6.1672	5.3294	3.9069	2.1658	4.8940	7.0868	7.5654	6.1624	3.4210	2.7146	4.0841	6.2980	7.2364	8.3167	8.5181	8.1471	7.5541	5.8377	4.6237	2.1392	1.0892	2.4859	4.7825	6.7710	8.2835	9.2418	9.5650	9.2363	8.2835	6.7559	4.7825	2.4652

picture of Coronene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	C8	120.000
C1	C6	C5	120.000	C1	C6	C12	120.000
C1	C7	C13	118.828	C1	C7	C24	118.828
C2	C1	C6	120.000	C2	C1	C7	120.000
C2	C3	C4	120.000	C2	C3	C9	120.000
C2	C8	C14	118.828	C2	C8	C15	118.828
C3	C2	C8	120.000	C3	C4	C5	120.000
C3	C4	C10	120.000	C3	C9	C16	118.828
C3	C9	C17	118.828	C4	C3	C9	120.000
C4	C5	C6	120.000	C4	C5	C11	120.000
C4	C10	C18	118.828	C4	C10	C19	118.828
C5	C4	C10	120.000	C5	C6	C12	120.000
C5	C11	C20	118.828	C5	C11	C21	118.828
C6	C1	C7	120.000	C6	C5	C11	120.000
C6	C12	C22	118.828	C6	C12	C23	118.828
C7	C13	C14	121.172	C7	C13	H25	118.798
C7	C24	C23	121.172	C7	C24	H36	118.798
C8	C14	C13	121.172	C8	C14	H26	118.798
C8	C15	C16	121.172	C8	C15	H27	118.798
C9	C16	C15	121.172	C9	C16	H28	118.798
C9	C17	C18	121.172	C9	C17	H29	118.798
C10	C18	C17	121.172	C10	C18	H30	118.798
C10	C19	C20	121.172	C10	C19	H31	118.798
C11	C20	C19	121.172	C11	C20	H32	118.798
C11	C21	C22	121.172	C11	C21	H33	118.798
C12	C22	C21	121.172	C12	C22	H34	118.798
C12	C23	C24	121.172	C12	C23	H35	118.798
C13	C7	C24	122.344	C13	C14	H26	120.030
C14	C8	C15	122.344	C14	C13	H25	120.030
C15	C16	H28	120.030	C16	C9	C17	122.344
C16	C15	H27	120.030	C17	C18	H30	120.030
C18	C10	C19	122.344	C18	C17	H29	120.030
C19	C20	H32	120.030	C20	C11	C21	122.344
C20	C19	H31	120.030	C21	C22	H34	120.030
C22	C12	C23	122.344	C22	C21	H33	120.030
C23	C24	H36	120.030	C24	C23	H35	120.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₂₄H₁₂ (Coronene)

using model chemistry: MP2=FULL/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C24H12 (Coronene)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₂₄H₁₂ (Coronene)